[CPMD-list] (no subject)
Rongjian Sa
rjsa at mail.shcnc.ac.cn
Wed Feb 19 06:47:27 CET 2003
Dear Everyone,
I wander if who can tell me the fluctuant scope of temperature when judging equilibrium in
MD run. For example, if I set the target temperature is 300K, a fluctuation about 50k
whether is too lardge. I want to know before using the Nose thermostat to keep equilibrium,
which step is the best choice as a initial MD run. I have tried the ANNEALING and
TEMPCONTROL keyword. Which choice is better? Also many people refer to the
QUENCH useage, may it more powerful?
Your help and advice will be greatly appreciated!
Thank you!
Sincerely yours,
Rongjian
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